N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

C27H28F2N4O5S — CID 134512602

IUPACN-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(CN4CCOCC4)[nH]c23)c1
InChIInChI=1S/C27H28F2N4O5S/c1-3-39(35,36)31-18-5-7-24(38-25-6-4-17(28)12-23(25)29)20(13-18)22-16-32(2)27(34)21-14-19(30-26(21)22)15-33-8-10-37-11-9-33/h4-7,12-14,16,30-31H,3,8-11,15H2,1-2H3
InChIKeyOQMJBQLGTHQICE-UHFFFAOYSA-N
MW558.61 g/mol
LogP4.20
Rot. Bonds8

About N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide (PubChem CID 134512602) has the molecular formula C27H28F2N4O5S and a molecular weight of 558.61 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
PubChem CID134512602
Molecular FormulaC27H28F2N4O5S
Molecular Weight558.61 g/mol
Exact Mass558.17
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(CN4CCOCC4)[nH]c23)c1
InChIInChI=1S/C27H28F2N4O5S/c1-3-39(35,36)31-18-5-7-24(38-25-6-4-17(28)12-23(25)29)20(13-18)22-16-32(2)27(34)21-14-19(30-26(21)22)15-33-8-10-37-11-9-33/h4-7,12-14,16,30-31H,3,8-11,15H2,1-2H3
InChIKeyOQMJBQLGTHQICE-UHFFFAOYSA-N
XLogP4.20
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512360
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416278
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581537
N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 137277717
N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134495256
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 90019424
N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(3-methyl-1,2-oxazol-5-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 155457764

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide (CID 134512602) is N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(CN4CCOCC4)[nH]c23)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide?
The InChIKey is OQMJBQLGTHQICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O5S/c1-3-39(35,36)31-18-5-7-24(38-25-6-4-17(28)12-23(25)29)20(13-18)22-16-32(2)27(34)21-14-19(30-26(21)22)15-33-8-10-37-11-9-33/h4-7,12-14,16,30-31H,3,8-11,15H2,1-2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide has a molecular weight of 558.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 134512602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).